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CHEMDIV-ZINC04881341

 MMsINC code: MMs00960357
Type: Neutral
Formula: C22H22N2O4
SMILES:   o1nc(c2CCc3c(-c12)cccc3)C(=O)NCCc1cc(OC)c(OC)cc1
InChI:   InChI=1/C22H22N2O4/c1-26-18-10-7-14(13-19(18)27-2)11-12-23-22(25)20-17-9-8-15-5-3-4-6-16(15)21(17)28-24-20/h3-7,10,13H,8-9,11-12H2,1-2H3,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.428 g/mol  logS: -5.18794  SlogP: 3.42981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516615  Sterimol/B1: 2.41127  Sterimol/B2: 3.06157  Sterimol/B3: 5.11642
  Sterimol/B4: 7.15629  Sterimol/L: 21.8339 
 
 Surface and Volume Properties
  Accessible surface: 670.958  Positive charged surface: 472.307  Negative charged surface: 198.651  Volume: 362.625
  Hydrophobic surface: 577.052  Hydrophilic surface: 93.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.